Auxiliary Material: comp_gen_serum_1

Spectrum with Fit

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Quantities

HMDB IDCompound NameBayesil (µM)Expert (µM)Truth (µM)
HMDB00177 L-Histidine1820.02018.91818.5
HMDB00696 L-Methionine395.3416.6391.1
HMDB00691 Malonic acid117.90.0136.3
HMDB00094 Citric acid1292.71171.31274.3
HMDB00254 Succinic acid98.289.7100.0
HMDB00243 Pyruvic acid127.4149.1121.9
HMDB00168 L-Asparagine791.5667.1773.7
HMDB00562 Creatinine901.4992.0936.3
HMDB00187 L-Serine1786.71094.71708.8
HMDB00108 Ethanol117.8173.7100.0
HMDB00162 L-Proline2049.41806.51974.6
HMDB00161 L-Alanine4289.94068.94320.8
HMDB00167 L-Threonine2089.92035.82002.0
HMDB00042 Acetic acid447.9539.3454.6
HMDB00043 Betaine855.7959.3859.6
-DSS999.5999.5999.5
HMDB00001 1-Methylhistidine70.80.0100.0
HMDB00064 Creatine172.753.8153.6
HMDB00062 L-Carnitine376.7374.3375.9
HMDB00060 Acetoacetic acid697.9699.3695.0
HMDB00142 Formic acid274.7262.6285.2
HMDB00008 2-Hydroxybutyrate250.7252.8239.2
HMDB00123 Glycine3524.03662.53535.3
HMDB00148 L-Glutamic acid988.3816.4995.5
HMDB00097 Choline0.059.40.0
HMDB04983 Dimethyl sulfone109.8101.7100.0
HMDB00687 L-Leucine980.3899.7976.7
HMDB00863 Isopropanol200.80.0641.6
HMDB00157 Hypoxanthine430.5442.9420.0
HMDB00182 L-Lysine1320.61390.01336.7
HMDB01659 Acetone0.00.00.0
HMDB00517 L-Arginine1343.21188.61258.5
HMDB00929 L-Tryptophan622.5647.9648.0
HMDB00214 Ornithine683.1441.9662.3
HMDB00190 L-Lactic acid11810.411939.511829.4
HMDB00191 L-Aspartic acid180.90.0151.8
HMDB01881 Propylene glycol825.31193.030.3
HMDB00641 L-Glutamine5792.25637.55811.4
HMDB00172 L-Isoleucine577.5637.8590.9
HMDB00122 Glucose47218.147495.447566.8
HMDB00131 Glycerol3407.73518.23406.7
HMDB01875 Methanol1042.71033.01023.1
HMDB01873 Isobutyric-acid104.0110.4100.0
HMDB00357 3-Hydroxybutyric acid791.9802.9793.4
HMDB00883 L-Valine2189.92208.42194.0
HMDB00294 Urea79521.753835.879844.6
HMDB00158 L-Tyrosine650.7662.1655.4
HMDB00159 L-Phenylalanine886.6890.5871.0